N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride

C27H28ClN3O2S — CID 44934172

IUPACN-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride
SMILESCl.O=C(c1ccc(-c2ccccc2)cc1)N(CCCN1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C27H27N3O2S.ClH/c31-26(23-13-11-22(12-14-23)21-7-2-1-3-8-21)30(16-6-15-29-17-19-32-20-18-29)27-28-24-9-4-5-10-25(24)33-27;/h1-5,7-14H,6,15-20H2;1H
InChIKeyFOKMXRHKLBZBHB-UHFFFAOYSA-N
MW494.06 g/mol
LogP5.75
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride

N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride (PubChem CID 44934172) has the molecular formula C27H28ClN3O2S and a molecular weight of 494.06 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride
PubChem CID44934172
Molecular FormulaC27H28ClN3O2S
Molecular Weight494.06 g/mol
Exact Mass493.16
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride
SMILESCl.O=C(c1ccc(-c2ccccc2)cc1)N(CCCN1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C27H27N3O2S.ClH/c31-26(23-13-11-22(12-14-23)21-7-2-1-3-8-21)30(16-6-15-29-17-19-32-20-18-29)27-28-24-9-4-5-10-25(24)33-27;/h1-5,7-14H,6,15-20H2;1H
InChIKeyFOKMXRHKLBZBHB-UHFFFAOYSA-N
XLogP5.75
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.06
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide;hydrochloride
CID 44934229
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide
CID 29070738
N-(1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44899563
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44935950
N-(1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934249
N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998467
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615664
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide
CID 43998597
N-(1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934267
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
CID 43997109
N-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44900146
N-(1,3-benzothiazol-2-yl)-4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998457

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride (CID 44934172) is N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride is Cl.O=C(c1ccc(-c2ccccc2)cc1)N(CCCN1CCOCC1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride?
The InChIKey is FOKMXRHKLBZBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S.ClH/c31-26(23-13-11-22(12-14-23)21-7-2-1-3-8-21)30(16-6-15-29-17-19-32-20-18-29)27-28-24-9-4-5-10-25(24)33-27;/h1-5,7-14H,6,15-20H2;1H.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride?
N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride has a molecular weight of 494.06 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride is sourced from PubChem (CID 44934172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).